1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one

C24H27NO — CID 53440409

IUPAC1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1c(Cc2ccccc2)[nH]c(C(C)C)c1-c1ccccc1
InChIInChI=1S/C24H27NO/c1-16(2)23-21(19-13-9-6-10-14-19)22(24(26)17(3)4)20(25-23)15-18-11-7-5-8-12-18/h5-14,16-17,25H,15H2,1-4H3
InChIKeySKAJPFNFXPUPBW-UHFFFAOYSA-N
MW345.49 g/mol
LogP6.23
Rot. Bonds6

About 1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one

1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one (PubChem CID 53440409) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one
PubChem CID53440409
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1c(Cc2ccccc2)[nH]c(C(C)C)c1-c1ccccc1
InChIInChI=1S/C24H27NO/c1-16(2)23-21(19-13-9-6-10-14-19)22(24(26)17(3)4)20(25-23)15-18-11-7-5-8-12-18/h5-14,16-17,25H,15H2,1-4H3
InChIKeySKAJPFNFXPUPBW-UHFFFAOYSA-N
XLogP6.23
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.49
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one (CID 53440409) is 1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one is CC(C)C(=O)c1c(Cc2ccccc2)[nH]c(C(C)C)c1-c1ccccc1.
What is the InChIKey of 1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one?
The InChIKey is SKAJPFNFXPUPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO/c1-16(2)23-21(19-13-9-6-10-14-19)22(24(26)17(3)4)20(25-23)15-18-11-7-5-8-12-18/h5-14,16-17,25H,15H2,1-4H3.
What are the key properties of 1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one?
1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one has a molecular weight of 345.49 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-4-phenyl-5-propan-2-yl-1H-pyrrol-3-yl)-2-methylpropan-1-one is sourced from PubChem (CID 53440409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).